[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate

C12H10N2O3 — CID 122372048

IUPAC[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H10N2O3/c1-7(15)17-11-10(14-12(11)16)9-4-2-8(6-13)3-5-9/h2-5,10-11H,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyJYMFKDWVBNSKIW-MNOVXSKESA-N
MW230.22 g/mol
LogP0.66
Rot. Bonds2

About [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate

[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate (PubChem CID 122372048) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate
PubChem CID122372048
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H10N2O3/c1-7(15)17-11-10(14-12(11)16)9-4-2-8(6-13)3-5-9/h2-5,10-11H,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyJYMFKDWVBNSKIW-MNOVXSKESA-N
XLogP0.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 73235597
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
CID 59787802
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
CID 143222280
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 45103568
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
benzonitrile;ethyl acetate;hydrate
CID 174550045
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
CID 175118863

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate (CID 122372048) is [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate?
The InChIKey is JYMFKDWVBNSKIW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7(15)17-11-10(14-12(11)16)9-4-2-8(6-13)3-5-9/h2-5,10-11H,1H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate?
[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate has a molecular weight of 230.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 122372048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).